1DQA
COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH HMG, COA, AND NADP+
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0004420 | molecular_function | hydroxymethylglutaryl-CoA reductase (NADPH) activity |
| A | 0005789 | cellular_component | endoplasmic reticulum membrane |
| A | 0008299 | biological_process | isoprenoid biosynthetic process |
| A | 0015936 | biological_process | coenzyme A metabolic process |
| A | 0016616 | molecular_function | oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor |
| A | 0050661 | molecular_function | NADP binding |
| B | 0004420 | molecular_function | hydroxymethylglutaryl-CoA reductase (NADPH) activity |
| B | 0005789 | cellular_component | endoplasmic reticulum membrane |
| B | 0008299 | biological_process | isoprenoid biosynthetic process |
| B | 0015936 | biological_process | coenzyme A metabolic process |
| B | 0016616 | molecular_function | oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor |
| B | 0050661 | molecular_function | NADP binding |
| C | 0004420 | molecular_function | hydroxymethylglutaryl-CoA reductase (NADPH) activity |
| C | 0005789 | cellular_component | endoplasmic reticulum membrane |
| C | 0008299 | biological_process | isoprenoid biosynthetic process |
| C | 0015936 | biological_process | coenzyme A metabolic process |
| C | 0016616 | molecular_function | oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor |
| C | 0050661 | molecular_function | NADP binding |
| D | 0004420 | molecular_function | hydroxymethylglutaryl-CoA reductase (NADPH) activity |
| D | 0005789 | cellular_component | endoplasmic reticulum membrane |
| D | 0008299 | biological_process | isoprenoid biosynthetic process |
| D | 0015936 | biological_process | coenzyme A metabolic process |
| D | 0016616 | molecular_function | oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor |
| D | 0050661 | molecular_function | NADP binding |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 23 |
| Details | BINDING SITE FOR RESIDUE COA A 101 |
| Chain | Residue |
| A | MAH201 |
| A | LYS722 |
| A | HIS752 |
| A | ASN755 |
| A | SER852 |
| A | LEU853 |
| A | ALA856 |
| A | LEU862 |
| A | SER865 |
| A | HIS866 |
| A | HOH2178 |
| A | GLU559 |
| A | HOH2284 |
| A | HOH2290 |
| B | TYR479 |
| B | GLU528 |
| A | LEU562 |
| A | ALA564 |
| A | SER565 |
| A | ASN567 |
| A | ARG568 |
| A | ARG571 |
| A | VAL720 |
| site_id | AC2 |
| Number of Residues | 19 |
| Details | BINDING SITE FOR RESIDUE COA B 102 |
| Chain | Residue |
| A | TYR479 |
| A | GLU528 |
| B | MAH202 |
| B | GLU559 |
| B | LEU562 |
| B | ALA564 |
| B | SER565 |
| B | ASN567 |
| B | ARG568 |
| B | ARG571 |
| B | VAL720 |
| B | LYS722 |
| B | HIS752 |
| B | SER852 |
| B | LEU853 |
| B | SER865 |
| B | HIS866 |
| B | HOH2211 |
| B | HOH2279 |
| site_id | AC3 |
| Number of Residues | 19 |
| Details | BINDING SITE FOR RESIDUE COA C 103 |
| Chain | Residue |
| C | LEU562 |
| C | ALA564 |
| C | SER565 |
| C | ASN567 |
| C | ARG568 |
| C | VAL720 |
| C | LYS722 |
| C | HIS752 |
| C | SER852 |
| C | LEU853 |
| C | LEU862 |
| C | SER865 |
| C | HIS866 |
| C | HOH2247 |
| C | HOH2248 |
| C | HOH2416 |
| D | MAH203 |
| D | TYR479 |
| D | GLU528 |
| site_id | AC4 |
| Number of Residues | 21 |
| Details | BINDING SITE FOR RESIDUE COA D 104 |
| Chain | Residue |
| C | MAH204 |
| C | PRO477 |
| C | TYR479 |
| D | GLU559 |
| D | LEU562 |
| D | ALA564 |
| D | SER565 |
| D | ASN567 |
| D | ARG568 |
| D | ARG571 |
| D | VAL720 |
| D | LYS722 |
| D | HIS752 |
| D | ASN755 |
| D | SER852 |
| D | LEU853 |
| D | LEU862 |
| D | SER865 |
| D | HIS866 |
| D | HOH2265 |
| D | HOH2384 |
| site_id | AC5 |
| Number of Residues | 12 |
| Details | BINDING SITE FOR RESIDUE MAH A 201 |
| Chain | Residue |
| A | COA101 |
| A | GLU559 |
| A | LYS735 |
| A | ALA751 |
| A | ASN755 |
| A | HOH2062 |
| B | NAP2 |
| B | ARG590 |
| B | SER684 |
| B | ASP690 |
| B | LYS691 |
| B | LYS692 |
| site_id | AC6 |
| Number of Residues | 25 |
| Details | BINDING SITE FOR RESIDUE NAP A 1 |
| Chain | Residue |
| A | GLY652 |
| A | ASP653 |
| A | ALA654 |
| A | MET655 |
| A | GLY656 |
| A | MET657 |
| A | ASN658 |
| A | MET659 |
| A | SER661 |
| A | ASP690 |
| A | LYS691 |
| A | ASP767 |
| A | GLY807 |
| A | ALA826 |
| A | HOH2168 |
| A | HOH2272 |
| B | MAH202 |
| B | GLU559 |
| B | HIS866 |
| B | HOH2155 |
| A | ARG590 |
| A | SER626 |
| A | ARG627 |
| A | PHE628 |
| A | SER651 |
| site_id | AC7 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR RESIDUE MAH B 202 |
| Chain | Residue |
| A | NAP1 |
| A | ARG590 |
| A | SER684 |
| A | ASP690 |
| A | LYS691 |
| A | LYS692 |
| B | COA102 |
| B | GLU559 |
| B | LYS735 |
| B | ALA751 |
| B | ASN755 |
| B | HIS866 |
| B | HOH2081 |
| site_id | AC8 |
| Number of Residues | 29 |
| Details | BINDING SITE FOR RESIDUE NAP B 2 |
| Chain | Residue |
| A | MAH201 |
| A | GLU559 |
| A | HIS866 |
| A | ASN870 |
| A | HOH2288 |
| B | ARG590 |
| B | SER626 |
| B | ARG627 |
| B | PHE628 |
| B | SER651 |
| B | ASP653 |
| B | ALA654 |
| B | MET655 |
| B | GLY656 |
| B | MET657 |
| B | ASN658 |
| B | MET659 |
| B | SER661 |
| B | ASP690 |
| B | LYS691 |
| B | ASP767 |
| B | VAL805 |
| B | GLY806 |
| B | GLY807 |
| B | ALA826 |
| B | HOH2171 |
| B | HOH2266 |
| B | HOH2267 |
| B | HOH2268 |
| site_id | AC9 |
| Number of Residues | 12 |
| Details | BINDING SITE FOR RESIDUE MAH D 203 |
| Chain | Residue |
| C | COA103 |
| C | GLU559 |
| C | LYS735 |
| C | ALA751 |
| C | ASN755 |
| D | NAP4 |
| D | ARG590 |
| D | SER684 |
| D | ASP690 |
| D | LYS691 |
| D | LYS692 |
| D | HOH2001 |
| site_id | BC1 |
| Number of Residues | 32 |
| Details | BINDING SITE FOR RESIDUE NAP C 3 |
| Chain | Residue |
| C | MAH204 |
| C | ARG590 |
| C | SER626 |
| C | ARG627 |
| C | PHE628 |
| C | SER651 |
| C | GLY652 |
| C | ASP653 |
| C | ALA654 |
| C | MET655 |
| C | GLY656 |
| C | MET657 |
| C | ASN658 |
| C | MET659 |
| C | SER661 |
| C | ASP690 |
| C | LYS691 |
| C | ASP767 |
| C | GLY806 |
| C | GLY807 |
| C | ALA826 |
| C | HOH2111 |
| C | HOH2147 |
| C | HOH2166 |
| C | HOH2244 |
| C | HOH2273 |
| C | HOH2274 |
| C | HOH2452 |
| D | GLU559 |
| D | HIS866 |
| D | ASN870 |
| D | ARG871 |
| site_id | BC2 |
| Number of Residues | 12 |
| Details | BINDING SITE FOR RESIDUE MAH C 204 |
| Chain | Residue |
| C | NAP3 |
| C | ARG590 |
| C | SER684 |
| C | ASP690 |
| C | LYS691 |
| C | LYS692 |
| C | HOH2005 |
| D | COA104 |
| D | GLU559 |
| D | LYS735 |
| D | ALA751 |
| D | ASN755 |
| site_id | BC3 |
| Number of Residues | 32 |
| Details | BINDING SITE FOR RESIDUE NAP D 4 |
| Chain | Residue |
| C | GLU559 |
| C | HIS866 |
| C | ASN870 |
| C | ARG871 |
| C | HOH2095 |
| D | MAH203 |
| D | ARG590 |
| D | SER626 |
| D | ARG627 |
| D | PHE628 |
| D | SER651 |
| D | GLY652 |
| D | ASP653 |
| D | ALA654 |
| D | MET655 |
| D | GLY656 |
| D | MET657 |
| D | ASN658 |
| D | MET659 |
| D | SER661 |
| D | ASP690 |
| D | LYS691 |
| D | ASP767 |
| D | VAL805 |
| D | GLY806 |
| D | GLY807 |
| D | ALA826 |
| D | HOH2264 |
| D | HOH2269 |
| D | HOH2270 |
| D | HOH2453 |
| D | HOH2471 |
Functional Information from PROSITE/UniProt
| site_id | PS00066 |
| Number of Residues | 15 |
| Details | HMG_COA_REDUCTASE_1 Hydroxymethylglutaryl-coenzyme A reductases signature 1. RfQSrSGDaMGmNmI |
| Chain | Residue | Details |
| A | ARG646-ILE660 |
| site_id | PS00318 |
| Number of Residues | 8 |
| Details | HMG_COA_REDUCTASE_2 Hydroxymethylglutaryl-coenzyme A reductases signature 2. IGtVGGGT |
| Chain | Residue | Details |
| A | ILE802-THR809 |
| site_id | PS01192 |
| Number of Residues | 14 |
| Details | HMG_COA_REDUCTASE_3 Hydroxymethylglutaryl-coenzyme A reductases signature 3. ALaAghLvKSHMiH |
| Chain | Residue | Details |
| A | ALA856-HIS869 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 12 |
| Details | ACT_SITE: Charge relay system => ECO:0000303|PubMed:10698924, ECO:0000303|PubMed:11349148 |
| Chain | Residue | Details |
| A | GLU559 | |
| D | GLU559 | |
| D | LYS691 | |
| D | ASP767 | |
| A | LYS691 | |
| A | ASP767 | |
| B | GLU559 | |
| B | LYS691 | |
| B | ASP767 | |
| C | GLU559 | |
| C | LYS691 | |
| C | ASP767 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 4 |
| Details | ACT_SITE: Proton donor => ECO:0000255|PROSITE-ProRule:PRU10003 |
| Chain | Residue | Details |
| A | HIS866 | |
| B | HIS866 | |
| C | HIS866 | |
| D | HIS866 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 24 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:11349148, ECO:0007744|PDB:1DQA |
| Chain | Residue | Details |
| A | SER565 | |
| B | VAL720 | |
| B | SER865 | |
| B | ASN870 | |
| C | SER565 | |
| C | SER626 | |
| C | ASP653 | |
| C | VAL720 | |
| C | SER865 | |
| C | ASN870 | |
| D | SER565 | |
| A | SER626 | |
| D | SER626 | |
| D | ASP653 | |
| D | VAL720 | |
| D | SER865 | |
| D | ASN870 | |
| A | ASP653 | |
| A | VAL720 | |
| A | SER865 | |
| A | ASN870 | |
| B | SER565 | |
| B | SER626 | |
| B | ASP653 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 4 |
| Details | MOD_RES: Phosphoserine => ECO:0007744|PubMed:23186163 |
| Chain | Residue | Details |
| A | SER504 | |
| B | SER504 | |
| C | SER504 | |
| D | SER504 |
| site_id | SWS_FT_FI5 |
| Number of Residues | 4 |
| Details | MOD_RES: Phosphoserine => ECO:0000250|UniProtKB:P00347, ECO:0007744|PubMed:24275569 |
| Chain | Residue | Details |
| A | SER872 | |
| B | SER872 | |
| C | SER872 | |
| D | SER872 |
Catalytic Information from CSA
| site_id | CSA1 |
| Number of Residues | 4 |
| Details | a catalytic site defined by CSA, PubMed 11111074, 10698924 |
| Chain | Residue | Details |
| A | LYS691 | |
| A | ASP767 | |
| B | GLU559 | |
| B | HIS866 |
| site_id | CSA2 |
| Number of Residues | 4 |
| Details | a catalytic site defined by CSA, PubMed 11111074, 10698924 |
| Chain | Residue | Details |
| A | GLU559 | |
| A | HIS866 | |
| B | LYS691 | |
| B | ASP767 |
| site_id | CSA3 |
| Number of Residues | 4 |
| Details | a catalytic site defined by CSA, PubMed 11111074, 10698924 |
| Chain | Residue | Details |
| D | LYS691 | |
| D | ASP767 | |
| C | GLU559 | |
| C | HIS866 |
| site_id | CSA4 |
| Number of Residues | 4 |
| Details | a catalytic site defined by CSA, PubMed 11111074, 10698924 |
| Chain | Residue | Details |
| D | GLU559 | |
| D | HIS866 | |
| C | LYS691 | |
| C | ASP767 |
| site_id | MCSA1 |
| Number of Residues | 4 |
| Details | M-CSA 93 |
| Chain | Residue | Details |
| A | GLU559 | electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| A | LYS691 | electrostatic stabiliser, hydrogen bond donor, proton acceptor, proton donor |
| A | ASP767 | activator, electrostatic stabiliser, hydrogen bond acceptor |
| A | HIS866 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| site_id | MCSA2 |
| Number of Residues | 4 |
| Details | M-CSA 93 |
| Chain | Residue | Details |
| B | GLU559 | electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| B | LYS691 | electrostatic stabiliser, hydrogen bond donor, proton acceptor, proton donor |
| B | ASP767 | activator, electrostatic stabiliser, hydrogen bond acceptor |
| B | HIS866 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| site_id | MCSA3 |
| Number of Residues | 4 |
| Details | M-CSA 93 |
| Chain | Residue | Details |
| C | GLU559 | electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| C | LYS691 | electrostatic stabiliser, hydrogen bond donor, proton acceptor, proton donor |
| C | ASP767 | activator, electrostatic stabiliser, hydrogen bond acceptor |
| C | HIS866 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| site_id | MCSA4 |
| Number of Residues | 4 |
| Details | M-CSA 93 |
| Chain | Residue | Details |
| D | GLU559 | electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| D | LYS691 | electrostatic stabiliser, hydrogen bond donor, proton acceptor, proton donor |
| D | ASP767 | activator, electrostatic stabiliser, hydrogen bond acceptor |
| D | HIS866 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
